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dc.contributor.authorFernández de Luis, Roberto
dc.contributor.authorBazán Blau, Begoña del Pilar ORCID
dc.contributor.authorUrtiaga Greaves, Miren Karmele
dc.contributor.authorBarandika Argoitia, Miren Gotzone ORCID
dc.contributor.authorFidalgo Marijuan, Arkaitz ORCID
dc.contributor.authorLlano Tomé, Francisco
dc.contributor.authorArriortua Marcaida, María Isabel ORCID
dc.date.accessioned2018-01-11T16:09:53Z
dc.date.available2018-01-11T16:09:53Z
dc.date.issued2015-07-09
dc.identifier.citationCrystEngComm 17 : 6346–6354 (2015) // https://doi.org/10.1039/c5ce01033kes_ES
dc.identifier.issn1466-8033
dc.identifier.urihttp://hdl.handle.net/10810/24523
dc.description.abstractPhase transformations in solid coordination frameworks (SCFs) are of interest for several applications, and this work reports on a crystal-to-crystal transformation found for a CuII-based SCF. Thus, combination of PDC and (py)2C(OH)2 ligands, where PDC is pyridine-2,5-dicarboxylate and (py)2C(OH)2 is the derivative gem-diol of di-2-pyridyl ketone ((py)2CO), produces [Cu(PDC)((py)2C(OH)2)(H2O)] (1). Compound 1 transforms into [Cu(PDC)((py)2C(OH)2)] (2) by thermally-induced loss of water. Characterization of both compounds has been carried out by means of IR spectroscopy, single crystal and powdered sample X-ray diffraction (XRD) through conventional and synchrotron radiation, thermogravimetry (TG), X-ray thermodiffractometry (TDX), and scanning electron microscopy (SEM). Since the molecules of water in 1 are coordinated to the metal ions, their removal provokes local distortions on the coordination sphere (square pyramidal for 1 and square planar for 2), which extend through the whole framework affecting the hydrogen bond system and the packing (2D for 1 and 0D for 2). In fact, the wavy nature of the planes in 1 becomes sharper in 2, producing an oscillation of the framework: i.e., open (1) and close (2) accordion. The crystal-to-crystal transformation is reversible (1↔2) and hysteresis has been observed associated to it. Quantum-mechanical calculations based on the density functional theory (DFT) show that the 1↔2 structural rearrangement involves a high amount of energy, meaning that the role of the coordinated molecule of water exceeds the mere formation of hydrogen bonds.es_ES
dc.description.sponsorshipMinisterio de Economía y Competitividad(MAT2013-42092-R), Gobierno Vasco (Basque University System Research Group, IT-630-13) and UPV/EHU (UFI 11/15) and Ministerio de Ciencia e Innovación (BES-2011-045781).es_ES
dc.language.isoenges_ES
dc.publisherThe Royal Society of Chemistryes_ES
dc.relationinfo:eu-repo/grantAgreement/MINECO/MAT2013-42092-R
dc.relationinfo:eu-repo/grantAgreement/MICINN/BES-2011-045781
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.subjectsolid coordination frameworkes_ES
dc.subjectcrystal-to-crystal transformationes_ES
dc.subjectsynchrotron X-ray diffractiones_ES
dc.subjectDFT calculationses_ES
dc.titleWater-induced phased transformation of a CuII-coordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysises_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder© The Royal Society of Chemistry 2015es_ES
dc.relation.publisherversionhttp://pubs.rsc.org/en/content/articlepdf/2015/ce/c5ce01033kes_ES
dc.identifier.doi10.1039/c5ce01033k
dc.contributor.funderMinisterio de Economía y Competitividad
dc.contributor.funderGobierno Vasco
dc.contributor.funderUPV/EHU
dc.contributor.funderMinisterio de Ciencia e Innovación


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